(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C71H111ClN12O13 — CID 153486981

About (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 153486981) has the molecular formula C71H111ClN12O13 and a molecular weight of 1376.19 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 153486981
• Molecular Formula: C71H111ClN12O13
• Molecular Weight: 1376.19 g/mol
• Exact Mass: 1374.81
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2ccccc2Cl)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O
• InChI: InChI=1S/C71H111ClN12O13/c1-41(2)35-52-67(93)82(17)56(38-48-27-21-19-22-28-48)69(95)83(18)61(45(9)10)65(91)75-53(68(94)84-33-25-20-26-34-84)39-57(86)76-59(44(7)8)71(97)79(14)46(11)62(88)73-51(32-31-49-29-23-24-30-50(49)72)66(92)81(16)55(37-43(5)6)64(90)77-60(47(12)85)70(96)78(13)40-58(87)80(15)54(36-42(3)4)63(89)74-52/h19,21-24,27-30,41-47,51-56,59-61,85H,20,25-26,31-40H2,1-18H3,(H,73,88)(H,74,89)(H,75,91)(H,76,86)(H,77,90)/t46-,47+,51-,52-,53-,54-,55-,56-,59+,60-,61-/m0/s1
• InChIKey: MQFQXARXFYSQMH-FVUFOSTRSA-N
• XLogP: 3.80
• TPSA: 307.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.19
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 153486981) is (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2ccccc2Cl)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is MQFQXARXFYSQMH-FVUFOSTRSA-N. The full InChI is InChI=1S/C71H111ClN12O13/c1-41(2)35-52-67(93)82(17)56(38-48-27-21-19-22-28-48)69(95)83(18)61(45(9)10)65(91)75-53(68(94)84-33-25-20-26-34-84)39-57(86)76-59(44(7)8)71(97)79(14)46(11)62(88)73-51(32-31-49-29-23-24-30-50(49)72)66(92)81(16)55(37-43(5)6)64(90)77-60(47(12)85)70(96)78(13)40-58(87)80(15)54(36-42(3)4)63(89)74-52/h19,21-24,27-30,41-47,51-56,59-61,85H,20,25-26,31-40H2,1-18H3,(H,73,88)(H,74,89)(H,75,91)(H,76,86)(H,77,90)/t46-,47+,51-,52-,53-,54-,55-,56-,59+,60-,61-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1376.19 g/mol, XLogP of 3.80, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 153486981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).